CID 377628

Nsc659207

Structural Information

Molecular Formula
C9H10ClF5O2
SMILES
C1CCC(=O)C(C1)C(C(F)(F)F)(C(F)(F)Cl)O
InChI
InChI=1S/C9H10ClF5O2/c10-8(11,12)7(17,9(13,14)15)5-3-1-2-4-6(5)16/h5,17H,1-4H2
InChIKey
MLRKHYPTNSFPMJ-UHFFFAOYSA-N
Compound name
2-(1-chloro-1,1,3,3,3-pentafluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.02896 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03624 151.7
[M+Na]+ 303.01818 159.1
[M-H]- 279.02168 147.1
[M+NH4]+ 298.06278 167.6
[M+K]+ 318.99212 154.7
[M+H-H2O]+ 263.02622 144.2
[M+HCOO]- 325.02716 156.6
[M+CH3COO]- 339.04281 192.7
[M+Na-2H]- 301.00363 155.2
[M]+ 280.02841 142.3
[M]- 280.02951 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.